# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2026

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_dab-n2h5-bf4_auto
_database_code_depnum_ccdc_archive 'CCDC 2528731'
loop_
_audit_author_name
_audit_author_address
'Huixin Fan'
;Fujian Institute of Research on the Structure of Matter,  Chinese Academy of Sciences
China
;
_audit_update_record             
;
2026-02-05 deposited with the CCDC.	2026-03-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C3 H9 B1.50 F6 N2'
_chemical_formula_weight         203.34

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   10.3310(8)
_cell_length_b                   7.9328(4)
_cell_length_c                   10.4916(8)
_cell_angle_alpha                90
_cell_angle_beta                 118.426(10)
_cell_angle_gamma                90
_cell_volume                     756.16(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2113
_cell_measurement_theta_min      4.7920
_cell_measurement_theta_max      76.3170

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.786
_exptl_crystal_F_000             410
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.942
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4400
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         4.793
_diffrn_reflns_theta_max         76.316
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             1620
_reflns_number_gt                1301
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0673P)²+0.7399P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1620
_refine_ls_number_parameters     133
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0547
_refine_ls_wR_factor_ref         0.1638
_refine_ls_wR_factor_gt          0.1561
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F2 F 0.2607(3) 0.250000 0.2887(3) 0.0538(6) Uani 1 2 d S T P . .
F3 F 0.1237(2) 0.1086(2) 0.3679(2) 0.0600(5) Uani 1 1 d . . . . .
F4 F 0.3263(3) 0.250000 0.5277(3) 0.0657(8) Uani 1 2 d S T P . .
F5 F 0.6552(2) 0.1083(2) 0.7711(2) 0.0696(6) Uani 1 1 d . . . . .
F8 F 0.5132(3) 0.250000 0.8434(3) 0.0681(8) Uani 1 2 d S T P . .
F7 F 0.7595(3) 0.250000 0.9817(3) 0.0721(9) Uani 1 2 d S T P . .
F10 F 0.0041(3) 0.250000 0.7730(4) 0.0714(8) Uani 1 2 d S T P . .
F11 F 0.2154(3) 0.3912(3) 0.8933(3) 0.0835(7) Uani 1 1 d . . . . .
N13 N 0.3334(2) 0.5935(3) 0.6712(2) 0.0399(5) Uani 1 1 d . . . . .
H13 H 0.333036 0.469933 0.671349 0.048 Uiso 1 1 calc R U . . .
F12 F 0.1720(4) 0.250000 0.6922(4) 0.0930(12) Uani 1 2 d S T P . .
N1 N 0.0410(3) 0.0545(3) 0.0599(3) 0.0472(6) Uani 1 1 d . . . . .
H1A H 0.130(5) 0.028(6) 0.080(4) 0.071 Uiso 1 1 d . U . . .
H1B H 0.023(4) 0.017(6) 0.125(4) 0.071 Uiso 1 1 d . U . . .
C15 C 0.3883(3) 0.6542(4) 0.5711(3) 0.0467(7) Uani 1 1 d . . . . .
H15A H 0.325354 0.612540 0.473872 0.056 Uiso 1 1 calc R U . . .
H15B H 0.487268 0.612538 0.602774 0.056 Uiso 1 1 calc R U . . .
C16 C 0.1804(3) 0.6554(4) 0.6211(4) 0.0539(8) Uani 1 1 d . . . . .
H16A H 0.143964 0.613891 0.685015 0.065 Uiso 1 1 calc R U . . .
H16B H 0.116217 0.613891 0.524100 0.065 Uiso 1 1 calc R U . . .
C14 C 0.4301(4) 0.6546(4) 0.8209(3) 0.0544(8) Uani 1 1 d . . . . .
H14A H 0.529482 0.613038 0.854934 0.065 Uiso 1 1 calc R U . . .
H14B H 0.394563 0.613045 0.885555 0.065 Uiso 1 1 calc R U . . .
B6 B 0.6457(5) 0.250000 0.8418(5) 0.0381(9) Uani 1 2 d S T P . .
B1 B 0.2091(4) 0.250000 0.3884(5) 0.0365(8) Uani 1 2 d S T P . .
B9 B 0.1532(5) 0.250000 0.8129(5) 0.0426(10) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F2 B1 1.382(5) . ?
F3 B1 1.379(3) . ?
F4 B1 1.384(5) . ?
F5 B6 1.376(3) . ?
F8 B6 1.377(5) . ?
F7 B6 1.377(5) . ?
F10 B9 1.391(6) . ?
F11 B9 1.365(4) . ?
N13 C14 1.485(4) . ?
N13 C16 1.491(4) . ?
N13 C15 1.492(3) . ?
N13 H13 0.9800 . ?
F12 B9 1.369(5) . ?
N1 N1 1.424(5) 3 ?
N1 H1A 0.86(4) . ?
N1 H1B 0.84(4) . ?
C15 C15 1.520(6) 4_575 ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C16 1.501(7) 4_575 ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C14 C14 1.514(7) 4_575 ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C14 N13 C16 109.4(2) . . ?
C14 N13 C15 110.4(2) . . ?
C16 N13 C15 109.9(2) . . ?
C14 N13 H13 109.0 . . ?
C16 N13 H13 109.0 . . ?
C15 N13 H13 109.0 . . ?
N1 N1 H1A 101(3) 3 . ?
N1 N1 H1B 104(3) 3 . ?
H1A N1 H1B 110(4) . . ?
N13 C15 C15 108.83(14) . 4_575 ?
N13 C15 H15A 109.9 . . ?
C15 C15 H15A 109.9 4_575 . ?
N13 C15 H15B 109.9 . . ?
C15 C15 H15B 109.9 4_575 . ?
H15A C15 H15B 108.3 . . ?
N13 C16 C16 109.23(15) . 4_575 ?
N13 C16 H16A 109.8 . . ?
C16 C16 H16A 109.8 4_575 . ?
N13 C16 H16B 109.8 . . ?
C16 C16 H16B 109.8 4_575 . ?
H16A C16 H16B 108.3 . . ?
N13 C14 C14 109.06(15) . 4_575 ?
N13 C14 H14A 109.9 . . ?
C14 C14 H14A 109.9 4_575 . ?
N13 C14 H14B 109.9 . . ?
C14 C14 H14B 109.9 4_575 . ?
H14A C14 H14B 108.3 . . ?
F5 B6 F5 109.7(3) 4_565 . ?
F5 B6 F7 109.3(2) 4_565 . ?
F5 B6 F7 109.3(2) . . ?
F5 B6 F8 109.4(2) 4_565 . ?
F5 B6 F8 109.4(2) . . ?
F7 B6 F8 109.6(4) . . ?
F3 B1 F3 108.9(3) . 4_565 ?
F3 B1 F2 109.3(2) . . ?
F3 B1 F2 109.3(2) 4_565 . ?
F3 B1 F4 109.8(2) . . ?
F3 B1 F4 109.8(2) 4_565 . ?
F2 B1 F4 109.9(3) . . ?
F11 B9 F11 110.3(4) . 4_565 ?
F11 B9 F12 109.8(3) . . ?
F11 B9 F12 109.8(3) 4_565 . ?
F11 B9 F10 108.3(3) . . ?
F11 B9 F10 108.3(3) 4_565 . ?
F12 B9 F10 110.2(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C14 N13 C15 C15 -60.3(2) . . . 4_575 ?
C16 N13 C15 C15 60.5(2) . . . 4_575 ?
C14 N13 C16 C16 60.7(2) . . . 4_575 ?
C15 N13 C16 C16 -60.7(2) . . . 4_575 ?
C16 N13 C14 C14 -60.6(2) . . . 4_575 ?
C15 N13 C14 C14 60.5(2) . . . 4_575 ?

_refine_diff_density_max         0.278
_refine_diff_density_min         -0.216
_refine_diff_density_rms         0.055



